4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Also known as: NNK, 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one, 1-Butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-, 1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-, 4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanone, 4-[Methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one, Nicotine-derived nitrosamine ketone, N-Nitrosonornicotine ketone, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone, N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (CAS 64091-91-4) is a compound in the Pharma Intermediates category listed in the Jingsj chemical database. It has the molecular formula C10H13N3O2 and a molecular weight of 207.229 g/mol. Key properties include a melting point of 63-65ºC, a boiling point of 423.9±25.0 °C at 760 mmHg, a density of 1.2±0.1 g/cm3 and a flash point of 210.2±23.2 °C. It is classified under GHS with signal word Danger and hazard statements H301 — Toxic if swallowed, H317 — May cause an allergic skin reaction and H351 — Suspected of causing cancer. No supplier offers are currently listed; request a quote. Record last updated Aug 21, 2026.

CAS No.: 64091-91-4
Jingsj CID: J-5595-4
Molecular Formula: C₁₀H₁₃N₃O₂
Molecular Weight: 207.229 g/mol
Category: Pharma Intermediates
Last updated: 8/21/2026

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Physicochemical Properties

Melting Point	63-65ºC
Boiling Point	423.9±25.0 °C at 760 mmHg
Density	1.2±0.1 g/cm3
Flash Point	210.2±23.2 °C
Exact Mass	207.100784
PSA	62.63000
LogP	0.09
Vapor Pressure	0.0±1.0 mmHg at 25°C
Refractive Index	1.557

GHS Safety & Compliance

Acute Toxicity / Health HazardSignal word: Danger

H301 — Toxic if swallowed
H317 — May cause an allergic skin reaction
H351 — Suspected of causing cancer

Activity & Biological Data

Target	Human Endogenous Metabolite
Additional Information	[1]. Jin Z, Gao F, Flagg T, Deng X. Tobacco-specific nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone promotes functional cooperation of Bcl2 and c-Myc through phosphorylation in regulating cell survival and proliferation. J Biol Chem. 2004;279(38):40209-40219. [2]. Castonguay A, Pepin P, Stoner GD. Lung tumorigenicity of NNK given orally to A/J mice: its application to chemopreventive efficacy studies. Exp Lung Res. 1991;17(2):485-499.

Target

Human Endogenous Metabolite

Additional Information

[1]. Jin Z, Gao F, Flagg T, Deng X. Tobacco-specific nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone promotes functional cooperation of Bcl2 and c-Myc through phosphorylation in regulating cell survival and proliferation. J Biol Chem. 2004;279(38):40209-40219. [2]. Castonguay A, Pepin P, Stoner GD. Lung tumorigenicity of NNK given orally to A/J mice: its application to chemopreventive efficacy studies. Exp Lung Res. 1991;17(2):485-499.

Frequently Asked Questions

What is the CAS number of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone?

The CAS number of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone is 64091-91-4.

What are the molecular formula and molecular weight of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone?

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone has molecular formula C10H13N3O2 and molecular weight 207.229 g/mol.

Is 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone hazardous?

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone has GHS signal word Danger and hazard statements H301 — Toxic if swallowed; H317 — May cause an allergic skin reaction; H351 — Suspected of causing cancer.

Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.

Last updated: 8/21/2026

How to cite: Jingsj. "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (CAS 64091-91-4)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-5595-4 (accessed 2026-11-07).

Data for reference only; verify product details with suppliers before purchase.